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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50045627   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071814
PNG
(CHEMBL3410763)
Show SMILES NS(=O)(=O)c1nnc(NCc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
Show InChI InChI=1S/C11H17N7O8S2/c12-28(23,24)11-16-15-10(27-11)13-1-4-2-18(17-14-4)26-9-8(22)7(21)6(20)5(3-19)25-9/h2,5-9,19-22H,1,3H2,(H,13,15)(H2,12,23,24)/t5-,6-,7+,8-,9+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071815
PNG
(CHEMBL3410762)
Show SMILES NS(=O)(=O)c1nnc(NCc2cn(nn2)-c2ccccc2)s1
Show InChI InChI=1S/C11H11N7O2S2/c12-22(19,20)11-16-15-10(21-11)13-6-8-7-18(17-14-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)(H2,12,19,20)
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9.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071819
PNG
(CHEMBL3410758)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(nn1)-c1ccccc1)Cc1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C20H18N10O2S2/c21-34(31,32)20-25-24-19(33-20)28(11-15-13-29(26-22-15)17-7-3-1-4-8-17)12-16-14-30(27-23-16)18-9-5-2-6-10-18/h1-10,13-14H,11-12H2,(H2,21,31,32)
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83n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071814
PNG
(CHEMBL3410763)
Show SMILES NS(=O)(=O)c1nnc(NCc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
Show InChI InChI=1S/C11H17N7O8S2/c12-28(23,24)11-16-15-10(27-11)13-1-4-2-18(17-14-4)26-9-8(22)7(21)6(20)5(3-19)25-9/h2,5-9,19-22H,1,3H2,(H,13,15)(H2,12,23,24)/t5-,6-,7+,8-,9+/m1/s1
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87n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071816
PNG
(CHEMBL3410760)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)Cc1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C20H24N10O8S2/c21-40(35,36)20-25-24-19(39-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)38-18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18+/m1/s1
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114n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071815
PNG
(CHEMBL3410762)
Show SMILES NS(=O)(=O)c1nnc(NCc2cn(nn2)-c2ccccc2)s1
Show InChI InChI=1S/C11H11N7O2S2/c12-22(19,20)11-16-15-10(21-11)13-6-8-7-18(17-14-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)(H2,12,19,20)
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141n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071817
PNG
(CHEMBL3410761)
Show SMILES NS(=O)(=O)c1nnc(s1)N(CC#C)CC#C
Show InChI InChI=1S/C8H8N4O2S2/c1-3-5-12(6-4-2)7-10-11-8(15-7)16(9,13)14/h1-2H,5-6H2,(H2,9,13,14)
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201n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50071818
PNG
(CHEMBL3410759)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C20H30N10O14S2/c21-46(39,40)20-25-24-19(45-20)28(1-7-3-29(26-22-7)43-17-15(37)13(35)11(33)9(5-31)41-17)2-8-4-30(27-23-8)44-18-16(38)14(36)12(34)10(6-32)42-18/h3-4,9-18,31-38H,1-2,5-6H2,(H2,21,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
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201n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071816
PNG
(CHEMBL3410760)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)Cc1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C20H24N10O8S2/c21-40(35,36)20-25-24-19(39-20)28(6-11-8-29(26-22-11)13-4-2-1-3-5-13)7-12-9-30(27-23-12)38-18-17(34)16(33)15(32)14(10-31)37-18/h1-5,8-9,14-18,31-34H,6-7,10H2,(H2,21,35,36)/t14-,15-,16+,17-,18+/m1/s1
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3.19E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071817
PNG
(CHEMBL3410761)
Show SMILES NS(=O)(=O)c1nnc(s1)N(CC#C)CC#C
Show InChI InChI=1S/C8H8N4O2S2/c1-3-5-12(6-4-2)7-10-11-8(15-7)16(9,13)14/h1-2H,5-6H2,(H2,9,13,14)
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5.67E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071819
PNG
(CHEMBL3410758)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(nn1)-c1ccccc1)Cc1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C20H18N10O2S2/c21-34(31,32)20-25-24-19(33-20)28(11-15-13-29(26-22-15)17-7-3-1-4-8-17)12-16-14-30(27-23-16)18-9-5-2-6-10-18/h1-10,13-14H,11-12H2,(H2,21,31,32)
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7.45E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50071818
PNG
(CHEMBL3410759)
Show SMILES NS(=O)(=O)c1nnc(s1)N(Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C20H30N10O14S2/c21-46(39,40)20-25-24-19(45-20)28(1-7-3-29(26-22-7)43-17-15(37)13(35)11(33)9(5-31)41-17)2-8-4-30(27-23-8)44-18-16(38)14(36)12(34)10(6-32)42-18/h3-4,9-18,31-38H,1-2,5-6H2,(H2,21,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair